N-[1-(4-methylpyridin-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 484455
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H22N6/c1-3-16(17-10-13(2)4-9-23-17)24-20-15-11-22-12-18(15)25-19(26-20)14-5-7-21-8-6-14/h4-10,16,22H,3,11-12H2,1-2H3,(H,24,25,26)
• InChIKey: IJJIVNACCUWXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4-methyl-2-pyridinyl)propyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.204468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8119408
• LogD (pH = 7.4): 2.5113018
• Log P: 2.9567025
• 摩尔折射率: 113.7568 cm^3
• 极化性: 39.52151 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: 0.07
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5